#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/21/2021

data_5yOhtAoR
_audit_creation_date            2021-04-21
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        57
_citation_page_first            14073
_citation_page_last             14085
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1021/acs.inorgchem.8b01470

loop_
_citation_author_name
"L. Zhang"
"A. Donni"
"V. Y. Pomjakushin"
"K. Yamaura"
"A. A. Belik"

_atomic_positions_source_database_code_ICSD  266215
_atomic_positions_source_other               .

_temperature_position_structure         .
_temperature_atom_positions             65         
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            2


_transition_temperature     36
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mSM2 2  1  general  primary 7 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure, except cell parameters, from a determination at 65K
FM is symmetry forbidden.
Mn2 moment amplitude: 3.04(3)
The experimental data are unsensitive to the phase shift between the mx and mz modulations of Mn2. However the only possible MSSG that can result from a single order parameter according to the active irrep dictates that the two modulations must be in phase. This implies an amplitude modulated structure, which is the model described here. 
Any phase shift, different from zero o pi, between the two modulations would require the involvement of two distinct order parameters according to the same irrep, with a lowering of the symmetry to the noncentrosymmetric MSSG P2_1nm1'(a00)0sss
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal magnetic symmetry
2-dim irrep as primary
;

_parent_space_group.name_H-M_alt  "P n m a"
_parent_space_group.IT_number             62
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.438(1) 0.00000 0.00000


_parent_space_group.child_transform_Pp_abc 'a,b,c;0,0,0'

_space_group.magn_ssg_name  "Pnma1'(a,0,0)0sss"
_space_group.magn_point_group_name  "mmm1'"
_space_group.magn_point_group_number  8.2.25
_cell_length_a                 5.7000(1)
_cell_length_b                 7.3087(1)
_cell_length_c                 5.1892(1)
_cell_angle_alpha              90.00000
_cell_angle_beta               90.00000
_cell_angle_gamma              90.00000

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 x1+1/2,-x2+1/2,-x3+1/2,x4,+1
3 -x1,x2+1/2,-x3,-x4+1/2,+1
4 -x1+1/2,-x2,x3+1/2,-x4+1/2,+1
5 -x1,-x2,-x3,-x4,+1
6 -x1+1/2,x2+1/2,x3+1/2,-x4,+1
7 x1,-x2+1/2,x3,x4+1/2,+1
8 x1+1/2,x2,-x3+1/2,x4+1/2,+1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1
2 x1,x2,x3,x4+1/2,-1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Lu1 Lu 0.08468 0.25000 -0.01880 0.898
Mn1 Mn 0.08468 0.25000 -0.01880 0.102
Mn2 Mn 0.00000 0.00000 0.50000 1.00000
O1 O 0.45730 0.25000 0.11790 1.00000
O2 O 0.32537 0.05634 0.69629 1.00000


loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Mn1 0.00000 0.00000 0.00000 0,0,0
Mn2 0.00000 0.00000 0.00000 0,0,0

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Mn1 x 1 0.00000 0.00000 mxc1 mxs1
Mn1 y 1 0.00000 0.00000 0 0
Mn1 z 1 0.00000 0.00000 mzc1 mzs1
Mn2 x 1 2.84 0.00000 mxc1 0
Mn2 y 1 0.00 0.00000 myc1 0
Mn2 z 1 1.06 0.00000 mzc1 0

